Rational Design of Bay-Annulated Indigo (BAI)-Based Oligomers for Bulk Heterojunction Organic Solar Cells: A Density Functional Theory (DFT) Study
Shahnaz Ahmed, Bikash Chandra Mushahary, Dhruba Jyoti Kalita
Abstract
) values, partial density of states (PDOS), electrostatic potential (ESP) surface analysis, reorganization energy, charge transfer rates, hopping mobility values, and absorption spectra of the compounds. The ESP plots of the compounds indicate significant charge separation in the studied compounds. Our study manifests that the designed compounds are prone to facile charge transport.
Topics & Concepts
IndigoDensity functional theoryBayOrganic solar cellMaterials scienceChemistryPhotochemistryOptoelectronicsOrganic chemistryComputational chemistryPhysicsPolymerEngineeringOpticsCivil engineeringOrganic Electronics and PhotovoltaicsConducting polymers and applicationsSemiconductor materials and interfaces